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"results": [
{
"id": "mp-677429",
"created_at": "2022-09-04T14:44:17.349584Z",
"structure_string": "K1 Mn4 O8\n1.0\n7.294491 -0.030402 5.985854\n1.813810 3.893784 1.651114\n0.525882 0.178456 5.550109\nK Mn O\n1 4 8\ndirect\n0.545602 0.613070 0.017178 K\n0.124348 0.797345 0.000953 Mn\n0.332013 0.204567 0.697502 Mn\n0.032583 0.138009 0.568703 Mn\n0.819300 0.679773 0.095569 Mn\n0.889483 0.237073 0.026775 O\n0.588274 0.885744 0.467119 O\n0.798157 0.020480 0.792497 O\n0.274896 0.072723 0.497377 O\n0.380618 0.431281 0.820635 O\n0.107705 0.634303 0.759491 O\n0.949276 0.575743 0.397460 O\n0.189192 0.983808 0.135394 O\n",
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{
"id": "mp-1174684",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.987411 0.000000 0.000000\n1.286236 5.828935 0.000000\n0.533409 0.038402 8.688577\nLi Mn Co O\n8 2 4 14\ndirect\n0.569048 0.361650 0.847703 Li\n0.146277 0.205863 0.705126 Li\n0.996239 0.508617 0.003161 Li\n0.430745 0.640191 0.144808 Li\n0.711046 0.072408 0.571363 Li\n0.290025 0.925749 0.430647 Li\n0.854850 0.780988 0.295240 Li\n0.708497 0.573659 0.570851 Li\n0.000645 0.000237 0.000972 Mn\n0.577935 0.850081 0.852977 Mn\n0.142086 0.708706 0.708711 Co\n0.283451 0.441173 0.433739 Co\n0.855755 0.290028 0.289129 Co\n0.433615 0.141515 0.145255 Co\n0.841159 0.039869 0.799365 O\n0.421604 0.885674 0.658561 O\n0.310048 0.143457 0.934852 O\n0.705239 0.313662 0.087857 O\n0.014820 0.743783 0.513861 O\n0.537105 0.593965 0.363368 O\n0.126614 0.456155 0.226422 O\n0.300678 0.677929 0.910479 O\n0.843814 0.576866 0.790670 O\n0.724461 0.822939 0.058726 O\n0.161446 0.973235 0.200686 O\n0.410465 0.392867 0.628772 O\n0.019163 0.262203 0.481583 O\n0.583168 0.116531 0.345114 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 252.58818107688012,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"energy": -182.11925901,
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"spacegroup": 1
},
{
"id": "mp-505093",
"created_at": "2022-09-04T14:44:17.354854Z",
"structure_string": "Pr8 Ni4 O16\n1.0\n5.583771 0.000000 0.000000\n0.000000 5.583771 0.000000\n0.000000 0.000000 12.295205\nPr Ni O\n8 4 16\ndirect\n0.235043 0.735043 0.113309 Pr\n0.764957 0.735043 0.613309 Pr\n0.235043 0.264957 0.613309 Pr\n0.735043 0.764957 0.886691 Pr\n0.264957 0.235043 0.886691 Pr\n0.764957 0.264957 0.113309 Pr\n0.735043 0.235043 0.386691 Pr\n0.264957 0.764957 0.386691 Pr\n0.250000 0.750000 0.750000 Ni\n0.750000 0.750000 0.250000 Ni\n0.250000 0.250000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.500000 0.000000 0.722911 O\n0.500000 0.000000 0.222911 O\n0.000000 0.500000 0.277089 O\n0.000000 0.500000 0.777089 O\n0.000000 0.000000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.299587 0.799587 0.929060 O\n0.700413 0.799587 0.429060 O\n0.299587 0.200413 0.429060 O\n0.799587 0.700413 0.070940 O\n0.200413 0.299587 0.070940 O\n0.700413 0.200413 0.929060 O\n0.799587 0.299587 0.570940 O\n0.200413 0.700413 0.570940 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ni-O-Pr",
"density": 7.008795796992463,
"density_atomic": 0.07304105870173053,
"volume": 383.346031638731,
"volume_molar": 8.24487057969947,
"formula_full": "Pr8 Ni4 O16",
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"energy": -223.35510413,
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"updated_at": "2021-11-28T01:36:26.066000Z",
"spacegroup": 138
},
{
"id": "mp-1247730",
"created_at": "2022-09-04T14:44:17.356012Z",
"structure_string": "Sc1 Ru2 W1\n1.0\n-8.025246 0.000000 -4.633378\n-8.594744 -0.114857 5.619777\n-5.485852 8.678415 0.235019\nSc Ru W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.734161 0.000000 0.000000 Ru\n0.265839 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 W\n",
"nsites": 4,
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"chemical_system": "Ru-Sc-W",
"density": 0.9668364628353461,
"density_atomic": 0.005404446564766288,
"volume": 740.1312885721866,
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"formula_full": "Sc1 Ru2 W1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:26.755000Z",
"spacegroup": 71
},
{
"id": "mp-19179",
"created_at": "2022-09-04T14:44:14.396623Z",
"structure_string": "Ba4 V2 Si4 O16\n1.0\n8.604984 0.000000 0.000000\n0.000000 8.604984 0.000000\n0.000000 0.000000 5.332793\nBa V Si O\n4 2 4 16\ndirect\n0.171665 0.671665 0.995654 Ba\n0.671665 0.828335 0.995654 Ba\n0.328335 0.171665 0.995654 Ba\n0.828335 0.328335 0.995654 Ba\n0.500000 0.500000 0.538654 V\n0.000000 0.000000 0.538654 V\n0.370527 0.870527 0.519561 Si\n0.870527 0.629473 0.519561 Si\n0.129473 0.370527 0.519561 Si\n0.629473 0.129473 0.519561 Si\n0.500000 0.500000 0.225592 O\n0.000000 0.000000 0.225592 O\n0.793574 0.077399 0.652851 O\n0.206426 0.922601 0.652851 O\n0.922601 0.793574 0.652851 O\n0.077399 0.206426 0.652851 O\n0.422601 0.706426 0.652851 O\n0.706426 0.577399 0.652851 O\n0.293574 0.422601 0.652851 O\n0.577399 0.293574 0.652851 O\n0.500000 0.000000 0.631208 O\n0.000000 0.500000 0.631208 O\n0.629185 0.129185 0.217706 O\n0.129185 0.370815 0.217706 O\n0.870815 0.629185 0.217706 O\n0.370815 0.870815 0.217706 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 4.287374642878408,
"density_atomic": 0.0658443458560115,
"volume": 394.87065536130973,
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"formula_full": "Ba4 V2 Si4 O16",
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"formula_anonymous": "AB2C2D8",
"energy": -210.18579384,
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"updated_at": "2021-11-28T01:36:28.141000Z",
"spacegroup": 100
},
{
"id": "mp-761142",
"created_at": "2022-09-04T14:44:22.758442Z",
"structure_string": "Li5 Ti2 Co3 O10\n1.0\n5.109637 0.000000 0.000000\n0.839710 5.069003 0.000000\n2.491186 2.101464 7.010619\nLi Ti Co O\n5 2 3 10\ndirect\n0.222913 0.502701 0.594974 Li\n0.428028 0.488761 0.200560 Li\n0.497761 0.000039 0.498246 Li\n0.784183 0.512180 0.402633 Li\n0.590086 0.504348 0.794236 Li\n0.103847 0.992944 0.303692 Ti\n0.885567 0.016543 0.696038 Ti\n0.007161 0.502529 0.995405 Co\n0.301947 0.997414 0.894042 Co\n0.697007 0.003400 0.099476 Co\n0.019768 0.776669 0.153841 O\n0.130009 0.227531 0.455349 O\n0.355250 0.230702 0.062503 O\n0.230560 0.757652 0.751906 O\n0.441752 0.777531 0.327191 O\n0.570880 0.240452 0.650194 O\n0.772823 0.231244 0.234129 O\n0.663633 0.772736 0.947876 O\n0.869416 0.777666 0.543784 O\n0.935615 0.228136 0.859048 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.11014404808235762,
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"formula_full": "Li5 Ti2 Co3 O10",
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"spacegroup": 1
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{
"id": "mp-1076928",
"created_at": "2022-09-04T14:44:22.779779Z",
"structure_string": "Cs1 Eu1 S2\n1.0\n8.123498 -2.130618 0.000000\n8.123498 2.130618 0.000000\n7.564683 0.000000 3.647783\nCs Eu S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Eu\n0.772139 0.772139 0.772139 S\n0.227861 0.227861 0.227861 S\n",
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"formula_full": "Cs1 Eu1 S2",
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"updated_at": "2021-11-28T01:36:32.926000Z",
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{
"id": "mp-676750",
"created_at": "2022-09-04T14:44:14.605464Z",
"structure_string": "Yb16 Fe8 S32\n1.0\n7.733197 0.000000 0.000000\n3.847470 6.725687 0.000000\n3.736953 2.146777 25.395510\nYb Fe S\n16 8 32\ndirect\n0.657854 0.152186 0.032784 Yb\n0.157420 0.155971 0.030801 Yb\n0.656418 0.657622 0.031781 Yb\n0.285469 0.778024 0.154888 Yb\n0.777893 0.285719 0.157642 Yb\n0.906926 0.906074 0.280384 Yb\n0.531610 0.031299 0.406105 Yb\n0.283357 0.283297 0.660018 Yb\n0.031363 0.531503 0.406089 Yb\n0.780013 0.284390 0.657684 Yb\n0.153476 0.153500 0.530306 Yb\n0.284337 0.780024 0.657703 Yb\n0.532380 0.538155 0.904805 Yb\n0.028842 0.535621 0.907336 Yb\n0.408562 0.409119 0.781132 Yb\n0.534663 0.028836 0.905186 Yb\n0.237174 0.237843 0.248396 Fe\n0.575396 0.574858 0.315951 Fe\n0.486591 0.486969 0.496680 Fe\n0.405955 0.405295 0.280722 Fe\n0.825818 0.825402 0.565105 Fe\n0.657428 0.657335 0.528453 Fe\n0.072354 0.071912 0.812836 Fe\n0.871717 0.871947 0.774955 Fe\n0.470516 0.965378 0.095733 S\n0.573300 0.574848 0.229680 S\n0.961637 0.472703 0.096065 S\n0.473791 0.468314 0.095117 S\n0.685315 0.245498 0.336861 S\n0.097235 0.095638 0.220077 S\n0.560402 0.131210 0.225927 S\n0.827275 0.827086 0.476849 S\n0.966145 0.971020 0.098278 S\n0.245512 0.685387 0.336818 S\n0.720867 0.721076 0.343525 S\n0.131292 0.560087 0.225979 S\n0.949930 0.488493 0.589496 S\n0.341446 0.341329 0.468630 S\n0.816637 0.373903 0.473999 S\n0.236473 0.236028 0.334893 S\n0.089383 0.089426 0.723866 S\n0.488131 0.950098 0.589573 S\n0.968858 0.968947 0.594181 S\n0.374094 0.816309 0.474079 S\n0.195240 0.747199 0.838753 S\n0.588750 0.588488 0.717789 S\n0.078530 0.615059 0.723144 S\n0.478638 0.478822 0.586808 S\n0.349910 0.344613 0.964579 S\n0.747261 0.195312 0.838786 S\n0.213509 0.214759 0.842290 S\n0.614896 0.078946 0.723104 S\n0.839767 0.843955 0.968152 S\n0.351329 0.842159 0.967534 S\n0.736233 0.733761 0.835231 S\n0.840929 0.347499 0.967715 S\n",
"nsites": 56,
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"elements": [
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],
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"density": 5.332291169741251,
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"volume": 1320.8474586252448,
"volume_molar": 14.204159497016965,
"formula_full": "Yb16 Fe8 S32",
"formula_reduced": "Yb2FeS4",
"formula_anonymous": "AB2C4",
"energy": -296.30561484,
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"spacegroup": 1
},
{
"id": "mp-862691",
"created_at": "2022-09-04T14:44:22.829783Z",
"structure_string": "Al2 Fe1 Co1\n1.0\n0.000000 2.861859 2.861859\n2.861859 0.000000 2.861859\n2.861859 2.861859 0.000000\nAl Fe Co\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n",
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"volume": 46.87860657416692,
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"formula_full": "Al2 Fe1 Co1",
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"energy": -24.96680144,
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"spacegroup": 225
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{
"id": "mp-1175706",
"created_at": "2022-09-04T14:44:22.857001Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.895384 0.097284 0.289825\n-0.288270 5.130737 -0.337187\n0.540439 -0.473684 19.695608\nLi Mn Co O\n9 2 5 16\ndirect\n0.877714 0.385232 0.119153 Li\n0.133220 0.622909 0.371027 Li\n0.375708 0.875979 0.627128 Li\n0.617243 0.124556 0.878071 Li\n0.382757 0.875444 0.121929 Li\n0.624292 0.124021 0.372872 Li\n0.866780 0.377091 0.628973 Li\n0.122286 0.614768 0.880847 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.251313 0.249923 0.249740 Co\n0.748687 0.750077 0.750260 Co\n0.751048 0.749875 0.249248 Co\n0.000000 0.000000 0.500000 Co\n0.248952 0.250125 0.750752 Co\n0.456922 0.168887 0.055806 O\n0.676404 0.431831 0.308886 O\n0.915926 0.685080 0.557228 O\n0.176630 0.927452 0.805552 O\n0.938415 0.717262 0.058177 O\n0.173301 0.929235 0.308821 O\n0.479421 0.180341 0.553730 O\n0.675388 0.430273 0.807083 O\n0.324612 0.569727 0.192917 O\n0.520579 0.819659 0.446270 O\n0.826699 0.070765 0.691179 O\n0.061585 0.282738 0.941823 O\n0.823370 0.072548 0.194448 O\n0.084074 0.314920 0.442772 O\n0.323596 0.568169 0.691114 O\n0.543078 0.831113 0.944194 O\n",
"nsites": 32,
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],
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},
{
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"structure_string": "K1 Pr1 Gd1 Fe1 O6\n1.0\n0.000000 -4.074952 -4.074952\n4.074952 -0.000000 -4.074952\n4.074952 -4.074952 0.000000\nK Pr Gd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Gd\n-0.000000 -0.000000 -0.000000 Fe\n0.769012 0.230988 0.230988 O\n0.230988 0.769012 0.769012 O\n0.769012 0.230988 0.769012 O\n0.230988 0.769012 0.230988 O\n0.769012 0.769012 0.230988 O\n0.230988 0.230988 0.769012 O\n",
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"elements": [
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],
"chemical_system": "Fe-Gd-K-O-Pr",
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"formula_full": "K1 Pr1 Gd1 Fe1 O6",
"formula_reduced": "KPrGdFeO6",
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},
{
"id": "mp-757340",
"created_at": "2022-09-04T14:44:15.585061Z",
"structure_string": "Al19 Cr1 O30\n1.0\n-4.820305 0.000000 0.000000\n2.409151 4.598340 0.000000\n-0.004457 -1.720664 -19.900329\nAl Cr O\n19 1 30\ndirect\n0.494239 0.987482 0.071209 Al\n0.606937 0.213447 0.230125 Al\n0.593147 0.186101 0.370684 Al\n0.193334 0.384203 0.171775 Al\n0.706871 0.413805 0.529587 Al\n0.692955 0.386012 0.670295 Al\n0.006978 0.013917 0.429750 Al\n0.892775 0.785658 0.271299 Al\n0.907878 0.815017 0.131066 Al\n0.993040 0.986115 0.570432 Al\n0.092334 0.185072 0.868848 Al\n0.107042 0.213641 0.729089 Al\n0.807083 0.612898 0.828939 Al\n0.306875 0.613803 0.329901 Al\n0.406749 0.813854 0.629424 Al\n0.506239 0.013940 0.928211 Al\n0.293206 0.586283 0.470535 Al\n0.393086 0.785228 0.769878 Al\n0.790792 0.585122 0.969145 Al\n0.208997 0.418940 0.029902 Cr\n0.456210 0.300146 0.450024 O\n0.167946 0.641489 0.114075 O\n0.633239 0.960789 0.289033 O\n0.235300 0.152762 0.092587 O\n0.572551 0.838722 0.411270 O\n0.744967 0.099994 0.150582 O\n0.943595 0.499169 0.749578 O\n0.667572 0.709229 0.050084 O\n0.855990 0.099793 0.649781 O\n0.223287 0.767838 0.988071 O\n0.627620 0.560906 0.189302 O\n0.027557 0.361114 0.388858 O\n0.827665 0.960976 0.788318 O\n0.566661 0.439035 0.311485 O\n0.966312 0.238692 0.511168 O\n0.033716 0.761219 0.488802 O\n0.752829 0.234414 0.010330 O\n0.433696 0.561227 0.688424 O\n0.972276 0.638614 0.611090 O\n0.172116 0.038608 0.212773 O\n0.373199 0.438326 0.810296 O\n0.349811 0.299240 0.945805 O\n0.144071 0.899883 0.350336 O\n0.255472 0.897851 0.849039 O\n0.055590 0.499276 0.250530 O\n0.427477 0.161167 0.588675 O\n0.366208 0.038348 0.710886 O\n0.765806 0.839010 0.910689 O\n0.836861 0.361721 0.888098 O\n0.543847 0.699906 0.549919 O\n",
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],
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"density": 3.9325533940000232,
"density_atomic": 0.11335329516980842,
"volume": 441.0987781616557,
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"formula_full": "Al19 Cr1 O30",
"formula_reduced": "Al19CrO30",
"formula_anonymous": "AB19C30",
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"updated_at": "2021-11-28T01:36:40.220000Z",
"spacegroup": 1
}
]
}